Adsorption configuration of sodium 2-quinoxalinecarboxylate on iron substrate: Investigation by in situ SERS, XPS and theoretical calculation

•NBO, HOMO–LUMO energy, dipole moment, Raman-active bands and assignments of sodium 2-QC have been carried out.•XPS measurements evidenced that 2-QC adsorbed on iron via two equivalent O atoms in carboxylate group.•Interesting potential induced structural changes were observed by EC-SERS.•Experimental results were in accordance with DFT prediction.

The adsorption geometry of sodium 2-quinoxalinecarboxylate (2-QC) on iron surface was investigated by in situ surface-enhanced Raman scattering spectroscopy (SERS) and X-ray photoelectron spectroscopy (XPS) measurements. The density functional theory (DFT) calculations predicted that 2-QC ion was a highly efficient inhibitor and N as well as O atoms were the possible adsorption centers, and theoretically offered the Raman-active band position and intensity. Potential-dependent SERS results suggested that the 2-QC strongly bonded to the iron surface via the lone pair electrons of the two O atoms of the carboxylate group in a bidentate configuration with a vertical orientation at more positive potentials; However, at − 1.0 V, only one O atom of the carboxylate and the neighboring N1 atom (or very close to surface) adsorbed on the iron surface forming an unidentate configuration with a titled orientation. The ions did not remain on the iron surface at more negative potentials.

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